Study on Quantum Dynamics of the Na + Na2 Exchanged Reaction and Lifetime Prediction of Na3 Complex Based on the Neural Network Potential Energy Surface

Jiapeng Zhang; Bayaer Buren; Yongqing Li

doi:10.1021/acs.jpca.4c05712

Study on Quantum Dynamics of the Na + Na₂ Exchanged Reaction and Lifetime Prediction of Na₃ Complex Based on the Neural Network Potential Energy Surface

J Phys Chem A. 2024 Nov 7;128(44):9634-9644. doi: 10.1021/acs.jpca.4c05712. Epub 2024 Oct 23.

Authors

Jiapeng Zhang¹, Bayaer Buren², Yongqing Li¹

Affiliations

¹ Department of Physics, Liaoning University, Shenyang 110036, China.
² School of Science, Shenyang University of Technology, Shenyang 110870, China.

PMID: 39441117
DOI: 10.1021/acs.jpca.4c05712

Abstract

A high-precision global potential energy surface (PES) is constructed for the Na₃ system based on high-level ab initio calculations and the fundamental invariant neural network (FI-NN) method. The root-mean-square error (RMSE) of the PES is 2.88 cm^-1. The state-resolved quantum dynamics of the ground-state Na + Na₂ (v = 0, j = 0) → Na₂ (v', j') + Na reaction is studied using the time-dependent wave packet (TDWP) method on the new PES. Analysis of the relevant integral cross sections revealed a complicated energy-transfer mechanism during collisions. Similarly, the characteristics of the differential cross sections indicate that the complex-forming mechanism plays a dominant role in the reaction, providing conditions for a comprehensive exploration of the lifetimes of the complexes. Based on the Rice-Ramsperger-Kassel-Marcus (RRKM) theory, the calculated lifetime of the Na₃ complex is approximately 3.9 ns.